MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00757478

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

OC(CNC(CO)(CO)CO)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C17H26N2O4/c1-12-13(2)19(16-6-4-3-5-15(12)16)8-14(23)7-18-17(9-20,10-21)11-22/h3-6,14,18,20-23H,7-11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4054 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -0.99943	SlogP: 0.19074	Reactive groups: 0

Topological Properties
Globularity: 0.0596033	Sterimol/B1: 2.91658	Sterimol/B2: 2.99769	Sterimol/B3: 3.80065
Sterimol/B4: 7.62089	Sterimol/L: 15.7551

Surface and Volume Properties
Accessible surface: 587.33	Positive charged surface: 414.029	Negative charged surface: 167.496	Volume: 322.25
Hydrophobic surface: 419.33	Hydrophilic surface: 168

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00757479
CHEMBRIDGE-ZINC03905380